Navigation

HEAS Data Platform · Materials Science Database

Pt(NCl)2

Alexandria ALEX

Alex-ID: agm005235599 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pt(NCl)2
Alex-ID
agm005235599
Elements
3
Sites
20
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
452.88
ų
Cell a
9.4052
Å
Cell b
9.4052
Å
Cell c
5.1197
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt(NCl)2
Pt
4.00 · 20.0%
N
8.00 · 40.0%
Cl
8.00 · 40.0%

Energy & Stability

Energy above hull
1.5464
eV/atom
Formation energy
1.0565
eV/atom
Corrected total energy
-76.8719
eV
Raw total energy
-76.8719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4842
Total magnetisation
10.1161
μB

Additional Information

Prototype ID

AB2C2_1337_spg31

Decomposition

N2Cl Pt PtCl2

Computed at

2023-05-08 06:15:37.365207

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005235599).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005235599
data_agm005235599
_cell_length_a     9.40519
_cell_length_b     9.40519
_cell_length_c     5.11975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       452.88079
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.00000 0.00000 0.50000 1.00000
  N1 N 0.99984 0.21289 0.50000 1.00000
  N2 N 0.00016 0.78711 0.50000 1.00000
  N3 N 0.49984 0.28711 0.00000 1.00000
  N4 N 0.50016 0.71289 0.00000 1.00000
  N5 N 0.78711 0.99984 0.50000 1.00000
  N6 N 0.21289 0.00016 0.50000 1.00000
  N7 N 0.71289 0.49984 0.00000 1.00000
  N8 N 0.28711 0.50016 0.00000 1.00000
  Cl1 Cl 0.50029 0.74495 0.50000 1.00000
  Cl2 Cl 0.49971 0.25505 0.50000 1.00000
  Cl3 Cl 0.00029 0.75505 0.00000 1.00000
  Cl4 Cl 0.99971 0.24495 0.00000 1.00000
  Cl5 Cl 0.25505 0.50029 0.50000 1.00000
  Cl6 Cl 0.74495 0.49971 0.50000 1.00000
  Cl7 Cl 0.24495 0.00029 0.00000 1.00000
  Cl8 Cl 0.75505 0.99971 0.00000 1.00000
Get direct link